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Title: Crystal structures and superconductivity of technetium hydrides under pressure

Journal Article · · Physical Chemistry Chemical Physics. PCCP (Print)
DOI:https://doi.org/10.1039/c6cp05702k· OSTI ID:1388103
 [1];  [2];  [3]
  1. College of Physics and Electronic Information; Luoyang Normal College; Henan Luoyang; P. R. China
  2. Geophysical Laboratory; Carnegie Institution of Washington; Washington; USA
  3. Beijing Computational Science Research Center; Beijing 100084; P. R. China

Guided by a simple strategy in search of new superconducting materials, we have performed extensive simulations on crystal structures and electronic properties of Tc–H compounds at high pressures.

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
SC0001057
OSTI ID:
1388103
Journal Information:
Physical Chemistry Chemical Physics. PCCP (Print), Vol. 18, Issue 41; Related Information: EFree partners with Carnegie Institution of Washington (lead); California Institute of Technology; Colorado School of Mines; Cornell University; Lehigh University; Pennsylvania State University; ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English

References (36)

Rhodium dihydride (RhH2) with high volumetric hydrogen density journal October 2011
First-principles study on 3 d transition-metal dihydrides journal April 2002
CALYPSO: A method for crystal structure prediction journal October 2012
Transition temperature of strong-coupled superconductors reanalyzed journal August 1975
Structure of phase III of solid hydrogen journal May 2007
First-Principles Theory of Anharmonicity and the Inverse Isotope Effect in Superconducting Palladium-Hydride Compounds journal October 2013
High-Pressure Synthesis and Characterization of Iridium Trihydride journal November 2013
Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides journal February 2014
High-pressure formation and stabilization of binary iridium hydrides journal January 2014
Phase transformations, crystal and magnetic structures of high-pressure hydrides of d-metals journal January 2002
Structures and Properties of Osmium Hydrides under Pressure from First Principle Calculation journal June 2015
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
The Phase Diagram of Mo-H Alloys under High Hydrogen Pressures journal January 2003
Mixed Molecular and Atomic Phase of Dense Hydrogen journal March 2012
Polyhydrides of the Alkaline Earth Metals: A Look at the Extremes under Pressure journal February 2013
Crystal structure prediction via particle-swarm optimization journal September 2010
Tc Carbide and New Orthorhombic Tc Metal Phase journal January 2005
Metallization of solid hydrogen: the challenge and possible solutions journal January 2011
Synthesis and properties of platinum hydride journal June 2011
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation journal September 1992
Predicted Novel High-Pressure Phases of Lithium journal January 2011
A low temperature X-ray investigation of technetium and the TcMo A-15 compound journal October 1972
Tellurium Hydrides at High Pressures: High-Temperature Superconductors journal February 2016
Hydrogen Dominant Metallic Alloys: High Temperature Superconductors? journal May 2004
Stability and properties of the Ru–H system at high pressure journal January 2016
Approaches for Reducing the Insulator-Metal Transition Pressure in Hydrogen journal April 1983
Study of the half-metallic materials double perovskites Sr2ZnBO6 (B=Tc, Re, Ru, Os, Co, Pd, and Au) via first-principle calculations journal September 2013
High pressure polyhydrides of molybdenum: A first-principles study journal July 2016
High pressure partially ionic phase of water ice journal September 2011
First-principles study of the stability and electronic structure of metal hydrides journal October 2002
Formation of transition metal hydrides at high pressures journal October 2009
Theoretical study of the ground-state structures and properties of niobium hydrides under pressure journal November 2013
Theoretical Study of Phase Separation of Scandium Hydrides under High Pressure journal February 2015
Superconductivity at 94 K in HgBa2Cu04+δ journal March 1993
Conductive dense hydrogen journal November 2011
High-pressure synthesis of noble metal hydrides journal April 2013